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MMsINC code: MMs02231323

Type: Neutral
Formula: C₁₁H₁₄N₃+

SMILES:

[NH2+]=C(Nc1c2CC=CCc2ccc1)N

InChI:

InChI=1/C11H13N3/c12-11(13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-3,5,7H,4,6H2,(H4,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.6953 kcal/mol

Physical Properties
Molecular Weight: 188.254 g/mol	logS: -2.74872	SlogP: -0.17296	Reactive groups: 0

Topological Properties
Globularity: 0.114496	Sterimol/B1: 2.54824	Sterimol/B2: 2.99365	Sterimol/B3: 3.3069
Sterimol/B4: 7.65031	Sterimol/L: 11.0394

Surface and Volume Properties
Accessible surface: 400.057	Positive charged surface: 294.783	Negative charged surface: 105.274	Volume: 196.375
Hydrophobic surface: 229.324	Hydrophilic surface: 170.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02231324
NCID-ZINC01571124